N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H20N6O2S — CID 7267687

IUPACN-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1-n1cccc1
InChIInChI=1S/C18H20N6O2S/c1-3-16-21-22-18(24(16)23-10-4-5-11-23)27-12-17(26)20-15-8-6-14(7-9-15)19-13(2)25/h4-11H,3,12H2,1-2H3,(H,19,25)(H,20,26)
InChIKeyXITOTAGAGOHHSY-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.64
Rot. Bonds7

About N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7267687) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7267687
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC NameN-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1-n1cccc1
InChIInChI=1S/C18H20N6O2S/c1-3-16-21-22-18(24(16)23-10-4-5-11-23)27-12-17(26)20-15-8-6-14(7-9-15)19-13(2)25/h4-11H,3,12H2,1-2H3,(H,19,25)(H,20,26)
InChIKeyXITOTAGAGOHHSY-UHFFFAOYSA-N
XLogP2.64
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7267687) is N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1-n1cccc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XITOTAGAGOHHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-3-16-21-22-18(24(16)23-10-4-5-11-23)27-12-17(26)20-15-8-6-14(7-9-15)19-13(2)25/h4-11H,3,12H2,1-2H3,(H,19,25)(H,20,26).
What are the key properties of N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 384.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7267687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).